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All results from a given calculation for HBO (Boron hydride oxide)

using model chemistry: PBE1PBE/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at PBE1PBE/TZVP
 hartrees
Energy at 0K-100.624338
Energy at 298.15K-100.624538
HF Energy-100.624338
Nuclear repulsion energy21.679264
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBE1PBE/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2893 2776 8.71      
2 Σ 1876 1800 71.85      
3 Π 772 741 15.24      
3 Π 772 741 15.24      

Unscaled Zero Point Vibrational Energy (zpe) 3156.3 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 3028.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/TZVP
B
1.31321

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.602
H2 0.000 0.000 -1.774
O3 0.000 0.000 0.598

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17221.2001
H21.17222.3723
O31.20012.3723

picture of Boron hydride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.309      
2 H 0.033      
3 O -0.342      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -2.764 2.764
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.955 0.000 0.000
y 0.000 -10.955 0.000
z 0.000 0.000 -10.728
Traceless
 xyz
x -0.113 0.000 0.000
y 0.000 -0.113 0.000
z 0.000 0.000 0.227
Polar
3z2-r20.454
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.568 0.000 0.000
y 0.000 1.568 0.000
z 0.000 0.000 3.043


<r2> (average value of r2) Å2
<r2> 14.617
(<r2>)1/2 3.823